Structure of the KDM1A/CoREST complex with the inhibitor 4-ethyl-N-[3-(methoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

Summary for 5LHH

DescriptorLysine-specific histone demethylase 1A, REST corepressor 1, FLAVIN-ADENINE DINUCLEOTIDE, ... (6 entities in total)
Functional Keywordshistone demethylase, inhibitor, complex, oxidoreductase
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight147971.18
Cecatiello, V.,Pasqualato, S. (deposition date: 2016-07-11, release date: 2017-02-22, Last modification date: 2019-10-16)
Primary citation
Vianello, P.,Sartori, L.,Amigoni, F.,Cappa, A.,Faga, G.,Fattori, R.,Legnaghi, E.,Ciossani, G.,Mattevi, A.,Meroni, G.,Moretti, L.,Cecatiello, V.,Pasqualato, S.,Romussi, A.,Thaler, F.,Trifiro, P.,Villa, M.,Botrugno, O.A.,Dessanti, P.,Minucci, S.,Vultaggio, S.,Zagarri, E.,Varasi, M.,Mercurio, C.
Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60:1693-1715, 2017
PubMed: 28186757 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.6b01019
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.18640 1.3% 0.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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PDB entries from 2020-10-21